Francesco Aquilante

Uppsala University, Sweden

Francesco Aquilante received the Doctoral degree in theoretical chemistry from Lund University in 2007. His thesis, under the supervision of Prof. Björn Roos, focused on the development of accurate quantum chemistry methods applicable in large-scale electronic structure calculations. From 2008 to 2010, he was a Postdoctoral Associate at the Department of Physical Chemistry at Geneva University, Geneva, Switzerland, in the group of Prof. Laura Gagliardi, where he also participated in teaching activities and supervision of a Ph.D. project. Since December 2010, he holds a position of Assistant Professor (Forskarassistent) at Uppsala University, Uppsala, Sweden. His expertise pertains to the development of reduced-scaling techniques in the framework of standard quantum chemical methods. More specifically, he has given a decisive contribution in the Cholesky decomposition-based technology. The whole set of developments in this area of research, as well as a number of insights in the nearby area of density fitting, has seen important contributions from his work. Moreover, he has formulated a new method for orbital localization —essential ingredient of most linear-scaling correlated methods— and has also investigated the possibility to use a new type of natural orbitals in multiconfigurational perturbation theory. These developments were instrumental in making feasible certain types of calculations for accurate studies of transition-metal systems of interest in biochemistry and material chemistry. For example, the clarification of the electronic structure of peculiar dichromium compounds and that of the reaction mechanism of important biomimetic catalysts show the need for such computational tools. In all cases, besides the theoretical contribution, he has also designed the corresponding algorithms and production code. These are part of the MOLCAS-7 quantum chemistry software, a widely used package for electronic structure calculations.